Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID017471

Phytochemical name: 4,7-Dimethylbenzofuran

Synonymous chemical names:
4,7-dimethylbenzofuran

External chemical identifiers:
CID:CID_33109, ChEBI:CHEBI:89720, ZINC:ZINC000005781270, FDASRS:VZF5S5L4YY, SureChEMBL:SCHEMBL806473

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Chemical structure information

SMILES:
Cc1ccc(c2c1occ2)C

InChI:
InChI=1S/C10H10O/c1-7-3-4-8(2)10-9(7)5-6-11-10/h3-6H,1-2H3

InChIKey:
PFXVPEGRXODMIQ-UHFFFAOYSA-N

DeepSMILES:
Ccccccc6occ5)))))C

Functional groups:
coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2occc2c1

Scaffold Graph/Node level:
C1CCC2OCCC2C1

Scaffold Graph level:
C1CCC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzofurans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Furocoumarins

NP-Likeness score: 0.477

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Chemical structure download